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MMTK is a python2-only module, and so it cannot be used as-is when MDANSE is rewritten in python 3. One way to handle this is to replace it with another module whose development is not ceased and work…
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There is a requirement to support the use of external functions (e.g. SpinW, CASTEP, ...) as part of Horace data processing.
The output of this ticket is a document describing the API and data obje…
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Just making a note that the mechanism of "parallelise Castep single point energy/forces across multiple configs and if one of them fails return no energy/forces results for that config, but don't fai…
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We (the muon folks) need to support a few new datatypes. These are all different ways of encoding atomic structures. The types are:
- .cell ([CASTEP CELL file](https://www.tcm.phy.cam.ac.uk/castep/…
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In a similar way to how CASTEP does it.
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To find the muon stopping site of muonium, we need to run pm-muairss with the 'calculator' parameter in the ".yaml" files as being 'dftb+' (the default) or 'castep'. If we use 'castep', we need to ad…
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Nowadays, it's well known that tight-binding/density-functional theory (TB/DFT) are very import tools/methods in various research fields of Nano Materials Science. Till now, there are many mature TB/D…
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Follow up to https://github.com/pytest-dev/pytest/issues/9386, starting this thread to discuss how to support the use case of "inside the given with block, no warning should be generated".
Seems mo…
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Currently, the default name of output files of all analysis is `output_` where is the name of the trajectory file. This default name is highly undescriptive, requiring to be changed every time an ana…
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to give an idea how long they've been around